N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline

C60H42B2N4 — CID 159656979

IUPACN,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline
SMILESc1ccc(N2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3cc4c5c(c3-c3ccccc32)N(c2ccccc2)c2ccccc2B5c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C60H42B2N4/c1-6-22-44(23-7-1)63(45-24-8-2-9-25-45)48-40-38-43(39-41-48)62-53-42-57-59-60(58(53)50-32-16-19-35-54(50)66(62)49-30-14-5-15-31-49)65(47-28-12-4-13-29-47)56-37-21-18-34-52(56)61(59)51-33-17-20-36-55(51)64(57)46-26-10-3-11-27-46/h1-42H
InChIKeyCGBYSDVZIADGAP-UHFFFAOYSA-N
MW840.65 g/mol
LogP12.16
Rot. Bonds7

About N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline

N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline (PubChem CID 159656979) has the molecular formula C60H42B2N4 and a molecular weight of 840.65 g/mol. Its IUPAC name is N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline
PubChem CID159656979
Molecular FormulaC60H42B2N4
Molecular Weight840.65 g/mol
Exact Mass840.36
IUPAC NameN,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline
SMILESc1ccc(N2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3cc4c5c(c3-c3ccccc32)N(c2ccccc2)c2ccccc2B5c2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C60H42B2N4/c1-6-22-44(23-7-1)63(45-24-8-2-9-25-45)48-40-38-43(39-41-48)62-53-42-57-59-60(58(53)50-32-16-19-35-54(50)66(62)49-30-14-5-15-31-49)65(47-28-12-4-13-29-47)56-37-21-18-34-52(56)61(59)51-33-17-20-36-55(51)64(57)46-26-10-3-11-27-46/h1-42H
InChIKeyCGBYSDVZIADGAP-UHFFFAOYSA-N
XLogP12.16
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.65
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline with MolForge

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Related Compounds

10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
CID 58511403
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
N,N,30,43-tetraphenyl-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9,11,13,16,18,20,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine
CID 157493167
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 159024197
20-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18,22-dithia-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802447
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,12,22,28-hexakis-phenyl-25-N-(2-phenylphenyl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164732946
17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine
CID 147973937
18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine
CID 147545152
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
12,18,22,28-tetraphenyl-15,25-bis(N-phenylanilino)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-16,24-dicarbonitrile
CID 169045488
8,11,20-triphenyl-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 174016852
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164833013

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline?
The IUPAC name of N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline (CID 159656979) is N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline.
What is the SMILES notation for N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline?
The canonical SMILES for N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline is c1ccc(N2B(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3cc4c5c(c3-c3ccccc32)N(c2ccccc2)c2ccccc2B5c2ccccc2N4c2ccccc2)cc1.
What is the InChIKey of N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline?
The InChIKey is CGBYSDVZIADGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42B2N4/c1-6-22-44(23-7-1)63(45-24-8-2-9-25-45)48-40-38-43(39-41-48)62-53-42-57-59-60(58(53)50-32-16-19-35-54(50)66(62)49-30-14-5-15-31-49)65(47-28-12-4-13-29-47)56-37-21-18-34-52(56)61(59)51-33-17-20-36-55(51)64(57)46-26-10-3-11-27-46/h1-42H.
What are the key properties of N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline?
N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline has a molecular weight of 840.65 g/mol, XLogP of 12.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-(2,16,25-triphenyl-2,16,25-triaza-9,26-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.019,24]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,27-dodecaen-26-yl)aniline is sourced from PubChem (CID 159656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).